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Ab initio calculations of the lattice parameter and elastic stiffness coefficients of bcc Fe with solutes
(2016-04-20)
Density functional theory calculates the effects of substitutional Al, B, Cu, Mn, Si solutes, and octahedral interstitial C and N solutes on the lattice parameter and elastic stiffness coefficients of bcc Fe at 0 K. We ...
Fitting database entries for a modified embedded atom method potential for interstitial oxygen in titanium
(2016-07-25)
Modeling oxygen interstitials in titanium requires a new empirical potential. We optimize potential parameters using a fitting database of first-principle oxygen interstitial energies and forces. A new database optimization ...